tert-butyl (2S)-2-[(1R,2R)-3-[(dimethylamino)methylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate

C17H33N3O4 — CID 59064271

IUPACtert-butyl (2S)-2-[(1R,2R)-3-[(dimethylamino)methylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
SMILESCO[C@H]([C@@H](C)C(=O)NCN(C)C)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H33N3O4/c1-12(15(21)18-11-19(5)6)14(23-7)13-9-8-10-20(13)16(22)24-17(2,3)4/h12-14H,8-11H2,1-7H3,(H,18,21)/t12-,13+,14-/m1/s1
InChIKeyXFIKOTLZDZFALB-HZSPNIEDSA-N
MW343.47 g/mol
LogP1.67
Rot. Bonds6

About tert-butyl (2S)-2-[(1R,2R)-3-[(dimethylamino)methylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(1R,2R)-3-[(dimethylamino)methylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate (PubChem CID 59064271) has the molecular formula C17H33N3O4 and a molecular weight of 343.47 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(1R,2R)-3-[(dimethylamino)methylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(1R,2R)-3-[(dimethylamino)methylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
PubChem CID59064271
Molecular FormulaC17H33N3O4
Molecular Weight343.47 g/mol
Exact Mass343.25
IUPAC Nametert-butyl (2S)-2-[(1R,2R)-3-[(dimethylamino)methylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
SMILESCO[C@H]([C@@H](C)C(=O)NCN(C)C)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H33N3O4/c1-12(15(21)18-11-19(5)6)14(23-7)13-9-8-10-20(13)16(22)24-17(2,3)4/h12-14H,8-11H2,1-7H3,(H,18,21)/t12-,13+,14-/m1/s1
InChIKeyXFIKOTLZDZFALB-HZSPNIEDSA-N
XLogP1.67
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[4-fluoro-1-(3-methoxy-4,5-dimethylheptanoyl)pyrrolidin-2-yl]-3-methoxy-N,2-dimethylpropanamide
CID 145135171
tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-(2-morpholin-4-ylethylamino)-3-oxopropyl]pyrrolidine-1-carboxylate
CID 12066439
(2R)-N-[(3R,4R,5S)-1-[(2R)-2-[(1R,2R)-3-[(dimethylamino)methylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
CID 59064267
[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]methyl-methyl-methylideneazanium
CID 59064269
(2R,3R)-N-[(dimethylamino)methyl]-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanamide
CID 59064270
(2S)-2-[(1R)-3-[2-(dimethylamino)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylic acid
CID 70009879
(2S)-2-[(1R)-3-[3-(dimethylamino)propylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylic acid
CID 70010386
N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-amino-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 89590110
tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-(methylamino)-3-oxopropyl]pyrrolidine-1-carboxylate
CID 90069424
tert-butyl (2S)-2-[(1S)-1-methoxy-2-methyl-3-(2-morpholin-4-ylethylamino)-3-oxopropyl]pyrrolidine-1-carboxylate
CID 90930741
tert-butyl (2S)-2-[(1S)-3-[2-(dimethylamino)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
CID 91116378
N-[(3R,5S)-1-[2-[(1R,2R)-3-[(dimethylamino)methylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
CID 91226550

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(1R,2R)-3-[(dimethylamino)methylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(1R,2R)-3-[(dimethylamino)methylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate (CID 59064271) is tert-butyl (2S)-2-[(1R,2R)-3-[(dimethylamino)methylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(1R,2R)-3-[(dimethylamino)methylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(1R,2R)-3-[(dimethylamino)methylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate is CO[C@H]([C@@H](C)C(=O)NCN(C)C)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(1R,2R)-3-[(dimethylamino)methylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate?
The InChIKey is XFIKOTLZDZFALB-HZSPNIEDSA-N. The full InChI is InChI=1S/C17H33N3O4/c1-12(15(21)18-11-19(5)6)14(23-7)13-9-8-10-20(13)16(22)24-17(2,3)4/h12-14H,8-11H2,1-7H3,(H,18,21)/t12-,13+,14-/m1/s1.
What are the key properties of tert-butyl (2S)-2-[(1R,2R)-3-[(dimethylamino)methylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(1R,2R)-3-[(dimethylamino)methylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate has a molecular weight of 343.47 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(1R,2R)-3-[(dimethylamino)methylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59064271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).